7-Cl-O-Nec1 - Moligand™, ≥98% , Inhibitor of receptor interacting serine/threonine kinase 1, CAS No.852391-15-2, Inhibitor of receptor interacting serine/threonine kinase 1

CAS: 852391-15-2 Cat. No.: C275378 Molecular Weight: 277.7

GRADE & PURITY Moligand™, ≥98%

Synonyms

5-((7-Chloro-1H-indol-3-yl)methyl)-3-methylimidazolidine-2,4-dione | Necrostatin 2 racemate (Nec-1s) | Necrostatin-1 stable | Necrostatin 1S

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

5-((7-Chloro-1H-indol-3-yl)methyl)-3-methylimidazolidine-2, 4-dione | Necrostatin 2 racemate (Nec-1s) | Necrostatin-1 stable | Necrostatin 1S

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of receptor interacting serine/threonine kinase 1

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488190978
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190978
• Canonical Smiles: CN1C(=O)C(NC1=O)CC2=CNC3=C2C=CC=C3Cl
• IUPAC Name: 5-[(7-chloro-1H-indol-3-yl)methyl]-3-methylimidazolidine-2,4-dione
• InChIKey: WIKGAEMMNQTUGL-UHFFFAOYSA-N
• INCHI: 1S/C13H12ClN3O2/c1-17-12(18)10(16-13(17)19)5-7-6-15-11-8(7)3-2-4-9(11)14/h2-4,6,10,15H,5H2,1H3,(H,16,19)
• Isomeric SMILES: CN1C(=O)C(NC1=O)CC2=CNC3=C2C=CC=C3Cl
• NSC Number: 745841
• Molecular Weight: 277.7
• Reaxy-Rn: 10175735
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10175735&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Imidazolidines
        • Level5 Imidazolidinones
          • Level6 Imidazolidinediones
            • Level7 Hydantoins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Imidazolidinones - Imidazolidinediones
• Direct Parent: Hydantoins
• Alternative Parents: Alpha amino acids and derivatives 3-alkylindoles N-acyl ureas Substituted pyrroles Benzenoids Aryl chlorides Heteroaromatic compounds Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydantoin - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Indole or derivatives - N-acyl urea - Ureide - Aryl chloride - Aryl halide - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Dicarboximide - Urea - Carbonic acid derivative - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

RIPK1 Tchem Receptor-interacting serine/threonine-protein kinase 1 (1 Activities)

Discover Target: RIPK1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)

Discover Target: AURKB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Jurkat (10389 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RIPK1 Tchem Receptor-interacting serine/threonine-protein kinase 1 (1548 Activities)

Discover Target: RIPK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 90 mM
• Molecular Weight: 277.700 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 277.062 Da
• Monoisotopic Mass: 277.062 Da
• Topological Polar Surface Area: 65.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 403.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1